#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:20:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178603 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/14/4071488.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4071488
loop_
_publ_author_name
'Chen, Chao'
'Fröhlich, Roland'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Structural Features of Lithio[3]ferrocenophane Systems Bearing
 Stabilizing Dimethylamino Substituents
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3248
_journal_paper_doi               10.1021/om8001894
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C16 H20 Fe Li N'
_chemical_formula_weight         289.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.946(1)
_cell_angle_beta                 98.020(1)
_cell_angle_gamma                102.853(1)
_cell_formula_units_Z            2
_cell_length_a                   7.5675(1)
_cell_length_b                   9.2846(2)
_cell_length_c                   10.4913(2)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     670.75(2)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'XP (BrukerAXS, 2000) & SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6967
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.7695
_exptl_absorpt_correction_T_min  0.5815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+0.3159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                3069
_reflns_number_total             3227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8001894-file001.cif
_cod_data_source_block           erk4120
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe Fe 0.73791(2) 0.69137(2) 0.766762(18) 0.01769(7) Uani 1 1 d .
C1 C 0.49952(18) 0.74817(17) 0.78397(15) 0.0230(3) Uani 1 1 d .
C2 C 0.46053(19) 0.59472(17) 0.68612(16) 0.0278(3) Uani 1 1 d .
H2 H 0.3988 0.5627 0.5930 0.033 Uiso 1 1 calc R
C3 C 0.5302(2) 0.49773(18) 0.75231(18) 0.0316(3) Uani 1 1 d .
H3 H 0.5250 0.3909 0.7103 0.038 Uiso 1 1 calc R
C4 C 0.6087(2) 0.58869(19) 0.89166(17) 0.0308(3) Uani 1 1 d .
H4 H 0.6655 0.5537 0.9591 0.037 Uiso 1 1 calc R
C5 C 0.5867(2) 0.74253(18) 0.91230(15) 0.0258(3) Uani 1 1 d .
H5 H 0.6236 0.8266 0.9967 0.031 Uiso 1 1 calc R
C6 C 0.46818(19) 0.89258(18) 0.75738(15) 0.0261(3) Uani 1 1 d .
H6 H 0.3751 0.9243 0.8105 0.031 Uiso 1 1 calc R
C7 C 0.3822(2) 0.8591(2) 0.60733(18) 0.0356(4) Uani 1 1 d .
H7A H 0.4614 0.8142 0.5500 0.053 Uiso 1 1 calc R
H7B H 0.3716 0.9570 0.5934 0.053 Uiso 1 1 calc R
H7C H 0.2585 0.7847 0.5825 0.053 Uiso 1 1 calc R
C8 C 0.6446(2) 1.03255(17) 0.81030(15) 0.0254(3) Uani 1 1 d .
H8A H 0.6962 1.0465 0.9066 0.030 Uiso 1 1 calc R
H8B H 0.6078 1.1282 0.8095 0.030 Uiso 1 1 calc R
C9 C 0.80097(18) 1.02022(15) 0.73036(14) 0.0210(3) Uani 1 1 d .
H9 H 0.7530 1.0153 0.6350 0.025 Uiso 1 1 calc R
C10 C 0.87291(17) 0.87869(15) 0.72434(13) 0.0183(2) Uani 1 1 d .
C11 C 0.8330(2) 0.73937(16) 0.60781(14) 0.0238(3) Uani 1 1 d .
H11 H 0.7609 0.7205 0.5199 0.029 Uiso 1 1 calc R
C12 C 0.9218(2) 0.63430(17) 0.64849(16) 0.0267(3) Uani 1 1 d .
H12 H 0.9175 0.5317 0.5935 0.032 Uiso 1 1 calc R
C13 C 1.01829(19) 0.71289(16) 0.78741(16) 0.0238(3) Uani 1 1 d .
H13 H 1.0904 0.6691 0.8391 0.029 Uiso 1 1 calc R
C14 C 0.99284(17) 0.86742(15) 0.83982(14) 0.0187(2) Uani 1 1 d .
N1 N 0.96375(17) 1.16295(13) 0.79657(13) 0.0239(2) Uani 1 1 d .
C15 C 1.0999(2) 1.1595(2) 0.70942(18) 0.0373(4) Uani 1 1 d .
H15A H 1.0432 1.1615 0.6203 0.056 Uiso 1 1 calc R
H15B H 1.1394 1.0637 0.6970 0.056 Uiso 1 1 calc R
H15C H 1.2080 1.2511 0.7528 0.056 Uiso 1 1 calc R
C16 C 0.9122(3) 1.31058(19) 0.8167(2) 0.0424(4) Uani 1 1 d .
H16A H 1.0250 1.3986 0.8466 0.064 Uiso 1 1 calc R
H16B H 0.8379 1.3238 0.8865 0.064 Uiso 1 1 calc R
H16C H 0.8395 1.3076 0.7306 0.064 Uiso 1 1 calc R
Li1 Li 1.0632(3) 1.1089(3) 0.9655(3) 0.0250(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Fe C10 98.39(6) . .
C1 Fe C11 111.23(6) . .
C10 Fe C11 41.58(5) . .
C1 Fe C2 41.43(6) . .
C10 Fe C2 119.34(6) . .
C11 Fe C2 102.25(6) . .
C1 Fe C5 41.51(6) . .
C10 Fe C5 114.24(6) . .
C11 Fe C5 147.75(6) . .
C2 Fe C5 68.79(6) . .
C1 Fe C12 149.05(6) . .
C10 Fe C12 69.26(6) . .
C11 Fe C12 41.02(6) . .
C2 Fe C12 118.99(6) . .
C5 Fe C12 169.44(6) . .
C1 Fe C3 69.58(6) . .
C10 Fe C3 159.34(6) . .
C11 Fe C3 125.70(6) . .
C2 Fe C3 40.85(6) . .
C5 Fe C3 68.34(6) . .
C12 Fe C3 112.19(6) . .
C1 Fe C13 160.42(6) . .
C10 Fe C13 67.78(5) . .
C11 Fe C13 68.21(6) . .
C2 Fe C13 157.53(6) . .
C5 Fe C13 130.10(6) . .
C12 Fe C13 40.66(6) . .
C3 Fe C13 127.66(6) . .
C1 Fe C4 69.72(6) . .
C10 Fe C4 152.42(6) . .
C11 Fe C4 165.65(6) . .
C2 Fe C4 68.57(7) . .
C5 Fe C4 40.82(6) . .
C12 Fe C4 132.84(6) . .
C3 Fe C4 40.31(7) . .
C13 Fe C4 116.00(6) . .
C1 Fe C14 119.96(5) . .
C10 Fe C14 41.24(5) . .
C11 Fe C14 70.14(5) . .
C2 Fe C14 157.38(6) . .
C5 Fe C14 105.79(6) . .
C12 Fe C14 69.85(6) . .
C3 Fe C14 159.42(6) . .
C13 Fe C14 40.59(5) . .
C4 Fe C14 122.53(6) . .
C1 Fe Li1 95.23(7) . 2_777
C10 Fe Li1 79.79(6) . 2_777
C11 Fe Li1 116.86(6) . 2_777
C2 Fe Li1 131.37(7) . 2_777
C5 Fe Li1 62.67(7) . 2_777
C12 Fe Li1 109.54(7) . 2_777
C3 Fe Li1 117.06(7) . 2_777
C13 Fe Li1 69.36(7) . 2_777
C4 Fe Li1 76.79(7) . 2_777
C14 Fe Li1 47.29(6) . 2_777
C2 C1 C5 107.09(13) . .
C2 C1 C6 127.10(13) . .
C5 C1 C6 125.68(13) . .
C2 C1 Fe 70.46(8) . .
C5 C1 Fe 70.62(8) . .
C6 C1 Fe 121.02(9) . .
C3 C2 C1 108.39(14) . .
C3 C2 Fe 70.41(8) . .
C1 C2 Fe 68.10(7) . .
C4 C3 C2 108.22(14) . .
C4 C3 Fe 69.95(8) . .
C2 C3 Fe 68.74(8) . .
C3 C4 C5 107.78(14) . .
C3 C4 Fe 69.74(9) . .
C5 C4 Fe 68.85(8) . .
C4 C5 C1 108.45(13) . .
C4 C5 Fe 70.33(8) . .
C1 C5 Fe 67.87(8) . .
C4 C5 Li1 95.26(11) . 2_777
C1 C5 Li1 123.56(11) . 2_777
Fe C5 Li1 73.86(7) . 2_777
C1 C6 C7 112.10(13) . .
C1 C6 C8 112.78(11) . .
C7 C6 C8 111.79(13) . .
C6 C8 C9 116.29(12) . .
N1 C9 C10 107.00(10) . .
N1 C9 C8 109.67(11) . .
C10 C9 C8 114.05(11) . .
N1 C9 Li1 48.65(8) . .
C10 C9 Li1 74.39(9) . .
C8 C9 Li1 91.75(10) . .
C11 C10 C14 110.79(12) . .
C11 C10 C9 125.93(12) . .
C14 C10 C9 123.28(11) . .
C11 C10 Fe 69.85(7) . .
C14 C10 Fe 72.80(7) . .
C9 C10 Fe 123.97(9) . .
C11 C10 Li1 158.82(11) . .
C14 C10 Li1 50.92(8) . .
C9 C10 Li1 73.33(9) . .
Fe C10 Li1 108.42(7) . .
C12 C11 C10 107.34(12) . .
C12 C11 Fe 70.06(8) . .
C10 C11 Fe 68.58(7) . .
C13 C12 C11 106.94(12) . .
C13 C12 Fe 70.24(8) . .
C11 C12 Fe 68.92(8) . .
C12 C13 C14 111.70(13) . .
C12 C13 Fe 69.10(8) . .
C14 C13 Fe 71.39(7) . .
C13 C14 C10 103.20(11) . .
C13 C14 Li1 106.50(11) . 2_777
C10 C14 Li1 126.32(11) . 2_777
C13 C14 Fe 68.02(7) . .
C10 C14 Fe 65.97(7) . .
Li1 C14 Fe 85.33(8) 2_777 .
C13 C14 Li1 156.76(12) . .
C10 C14 Li1 97.33(11) . .
Li1 C14 Li1 68.50(12) 2_777 .
Fe C14 Li1 131.74(9) . .
C15 N1 C16 108.01(13) . .
C15 N1 C9 108.88(12) . .
C16 N1 C9 113.03(12) . .
C15 N1 Li1 108.90(12) . .
C16 N1 Li1 119.15(13) . .
C9 N1 Li1 98.30(10) . .
N1 Li1 C14 137.03(14) . 2_777
N1 Li1 C14 89.22(10) . .
C14 Li1 C14 111.50(11) 2_777 .
N1 Li1 Li1 129.15(17) . 2_777
C14 Li1 Li1 56.56(11) 2_777 2_777
C14 Li1 Li1 54.93(10) . 2_777
N1 Li1 C5 115.23(11) . 2_777
C14 Li1 C5 87.76(10) 2_777 2_777
C14 Li1 C5 119.20(12) . 2_777
Li1 Li1 C5 113.78(15) 2_777 2_777
N1 Li1 C9 33.04(6) . .
C14 Li1 C9 125.04(12) 2_777 .
C14 Li1 C9 63.68(8) . .
Li1 Li1 C9 96.16(13) 2_777 .
C5 Li1 C9 145.10(11) 2_777 .
N1 Li1 C10 58.70(7) . .
C14 Li1 C10 126.94(11) 2_777 .
C14 Li1 C10 31.75(6) . .
Li1 Li1 C10 76.46(12) 2_777 .
C5 Li1 C10 137.14(11) 2_777 .
C9 Li1 C10 32.27(5) . .
N1 Li1 Fe 130.42(11) . 2_777
C14 Li1 Fe 47.38(6) 2_777 2_777
C14 Li1 Fe 139.61(11) . 2_777
Li1 Li1 Fe 95.02(13) 2_777 2_777
C5 Li1 Fe 43.46(5) 2_777 2_777
C9 Li1 Fe 155.01(11) . 2_777
C10 Li1 Fe 170.86(10) . 2_777
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe C1 2.0059(13) .
Fe C10 2.0135(13) .
Fe C11 2.0305(14) .
Fe C2 2.0374(14) .
Fe C5 2.0428(14) .
Fe C12 2.0456(14) .
Fe C3 2.0597(15) .
Fe C13 2.0607(13) .
Fe C4 2.0625(15) .
Fe C14 2.1060(13) .
Fe Li1 2.853(2) 2_777
C1 C2 1.431(2) .
C1 C5 1.435(2) .
C1 C6 1.508(2) .
C2 C3 1.430(2) .
C3 C4 1.421(2) .
C4 C5 1.432(2) .
C5 Li1 2.638(3) 2_777
C6 C7 1.529(2) .
C6 C8 1.543(2) .
C8 C9 1.549(2) .
C9 N1 1.5014(17) .
C9 C10 1.5187(18) .
C9 Li1 2.725(3) .
C10 C11 1.4354(18) .
C10 C14 1.4532(18) .
C10 Li1 2.739(3) .
C11 C12 1.428(2) .
C12 C13 1.427(2) .
C13 C14 1.4459(18) .
C14 Li1 2.103(3) 2_777
C14 Li1 2.144(3) .
N1 C15 1.470(2) .
N1 C16 1.4721(19) .
N1 Li1 2.067(3) .
Li1 C14 2.103(3) 2_777
Li1 Li1 2.391(5) 2_777
Li1 C5 2.638(3) 2_777
Li1 Fe 2.853(2) 2_777
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C10 Fe C1 C2 125.55(9) . .
C11 Fe C1 C2 84.48(10) . .
C5 Fe C1 C2 -117.09(12) . .
C12 Fe C1 C2 62.29(14) . .
C3 Fe C1 C2 -37.08(9) . .
C13 Fe C1 C2 168.96(16) . .
C4 Fe C1 C2 -80.20(10) . .
C14 Fe C1 C2 163.14(9) . .
Li1 Fe C1 C2 -154.04(10) 2_777 .
C10 Fe C1 C5 -117.37(9) . .
C11 Fe C1 C5 -158.44(8) . .
C2 Fe C1 C5 117.09(12) . .
C12 Fe C1 C5 179.38(10) . .
C3 Fe C1 C5 80.01(10) . .
C13 Fe C1 C5 -74.0(2) . .
C4 Fe C1 C5 36.88(9) . .
C14 Fe C1 C5 -79.78(10) . .
Li1 Fe C1 C5 -36.95(10) 2_777 .
C10 Fe C1 C6 3.30(12) . .
C11 Fe C1 C6 -37.77(13) . .
C2 Fe C1 C6 -122.25(15) . .
C5 Fe C1 C6 120.67(15) . .
C12 Fe C1 C6 -59.96(17) . .
C3 Fe C1 C6 -159.32(13) . .
C13 Fe C1 C6 46.7(2) . .
C4 Fe C1 C6 157.55(13) . .
C14 Fe C1 C6 40.89(13) . .
Li1 Fe C1 C6 83.72(12) 2_777 .
C5 C1 C2 C3 -2.45(16) . .
C6 C1 C2 C3 173.70(13) . .
Fe C1 C2 C3 59.04(10) . .
C5 C1 C2 Fe -61.49(9) . .
C6 C1 C2 Fe 114.66(14) . .
C1 Fe C2 C3 -120.26(13) . .
C10 Fe C2 C3 172.31(9) . .
C11 Fe C2 C3 131.43(10) . .
C5 Fe C2 C3 -81.00(10) . .
C12 Fe C2 C3 91.11(11) . .
C13 Fe C2 C3 69.40(19) . .
C4 Fe C2 C3 -37.03(10) . .
C14 Fe C2 C3 -161.06(13) . .
Li1 Fe C2 C3 -84.75(12) 2_777 .
C10 Fe C2 C1 -67.42(10) . .
C11 Fe C2 C1 -108.30(9) . .
C5 Fe C2 C1 39.26(9) . .
C12 Fe C2 C1 -148.63(9) . .
C3 Fe C2 C1 120.26(13) . .
C13 Fe C2 C1 -170.34(14) . .
C4 Fe C2 C1 83.23(10) . .
C14 Fe C2 C1 -40.80(19) . .
Li1 Fe C2 C1 35.51(13) 2_777 .
C1 C2 C3 C4 1.35(17) . .
Fe C2 C3 C4 58.97(10) . .
C1 C2 C3 Fe -57.62(10) . .
C1 Fe C3 C4 -82.37(10) . .
C10 Fe C3 C4 -139.25(16) . .
C11 Fe C3 C4 175.60(9) . .
C2 Fe C3 C4 -119.95(14) . .
C5 Fe C3 C4 -37.77(9) . .
C12 Fe C3 C4 130.86(10) . .
C13 Fe C3 C4 86.92(11) . .
C14 Fe C3 C4 39.3(2) . .
Li1 Fe C3 C4 2.99(12) 2_777 .
C1 Fe C3 C2 37.58(9) . .
C10 Fe C3 C2 -19.3(2) . .
C11 Fe C3 C2 -64.44(11) . .
C5 Fe C3 C2 82.19(10) . .
C12 Fe C3 C2 -109.19(10) . .
C13 Fe C3 C2 -153.13(9) . .
C4 Fe C3 C2 119.95(14) . .
C14 Fe C3 C2 159.21(14) . .
Li1 Fe C3 C2 122.94(10) 2_777 .
C2 C3 C4 C5 0.30(17) . .
Fe C3 C4 C5 58.52(10) . .
C2 C3 C4 Fe -58.22(10) . .
C1 Fe C4 C3 81.98(10) . .
C10 Fe C4 C3 150.17(12) . .
C11 Fe C4 C3 -14.5(3) . .
C2 Fe C4 C3 37.51(9) . .
C5 Fe C4 C3 119.45(13) . .
C12 Fe C4 C3 -72.74(12) . .
C13 Fe C4 C3 -118.42(10) . .
C14 Fe C4 C3 -164.70(9) . .
Li1 Fe C4 C3 -177.27(11) 2_777 .
C1 Fe C4 C5 -37.48(9) . .
C10 Fe C4 C5 30.71(17) . .
C11 Fe C4 C5 -134.0(2) . .
C2 Fe C4 C5 -81.95(10) . .
C12 Fe C4 C5 167.80(9) . .
C3 Fe C4 C5 -119.45(13) . .
C13 Fe C4 C5 122.13(9) . .
C14 Fe C4 C5 75.84(10) . .
Li1 Fe C4 C5 63.28(10) 2_777 .
C3 C4 C5 C1 -1.83(16) . .
Fe C4 C5 C1 57.25(9) . .
C3 C4 C5 Fe -59.07(10) . .
C3 C4 C5 Li1 -129.85(12) . 2_777
Fe C4 C5 Li1 -70.77(7) . 2_777
C2 C1 C5 C4 2.63(15) . .
C6 C1 C5 C4 -173.58(13) . .
Fe C1 C5 C4 -58.75(10) . .
C2 C1 C5 Fe 61.38(9) . .
C6 C1 C5 Fe -114.84(13) . .
C2 C1 C5 Li1 112.35(13) . 2_777
C6 C1 C5 Li1 -63.87(18) . 2_777
Fe C1 C5 Li1 50.96(11) . 2_777
C1 Fe C5 C4 120.55(13) . .
C10 Fe C5 C4 -164.97(9) . .
C11 Fe C5 C4 160.48(11) . .
C2 Fe C5 C4 81.35(10) . .
C12 Fe C5 C4 -57.7(3) . .
C3 Fe C5 C4 37.31(9) . .
C13 Fe C5 C4 -84.36(11) . .
C14 Fe C5 C4 -121.83(9) . .
Li1 Fe C5 C4 -101.82(11) 2_777 .
C10 Fe C5 C1 74.48(9) . .
C11 Fe C5 C1 39.94(15) . .
C2 Fe C5 C1 -39.20(9) . .
C12 Fe C5 C1 -178.3(3) . .
C3 Fe C5 C1 -83.24(9) . .
C13 Fe C5 C1 155.10(9) . .
C4 Fe C5 C1 -120.55(13) . .
C14 Fe C5 C1 117.62(8) . .
Li1 Fe C5 C1 137.64(11) 2_777 .
C1 Fe C5 Li1 -137.64(11) . 2_777
C10 Fe C5 Li1 -63.16(8) . 2_777
C11 Fe C5 Li1 -97.70(12) . 2_777
C2 Fe C5 Li1 -176.83(8) . 2_777
C12 Fe C5 Li1 44.1(3) . 2_777
C3 Fe C5 Li1 139.13(8) . 2_777
C13 Fe C5 Li1 17.46(9) . 2_777
C4 Fe C5 Li1 101.82(11) . 2_777
C14 Fe C5 Li1 -20.02(7) . 2_777
C2 C1 C6 C7 1.0(2) . .
C5 C1 C6 C7 176.52(13) . .
Fe C1 C6 C7 89.08(14) . .
C2 C1 C6 C8 -126.19(15) . .
C5 C1 C6 C8 49.28(19) . .
Fe C1 C6 C8 -38.16(16) . .
C1 C6 C8 C9 71.17(16) . .
C7 C6 C8 C9 -56.23(17) . .
C6 C8 C9 N1 -178.55(11) . .
C6 C8 C9 C10 -58.58(16) . .
C6 C8 C9 Li1 -132.25(12) . .
N1 C9 C10 C11 -133.49(13) . .
C8 C9 C10 C11 105.05(15) . .
Li1 C9 C10 C11 -170.11(14) . .
N1 C9 C10 C14 47.04(16) . .
C8 C9 C10 C14 -74.42(16) . .
Li1 C9 C10 C14 10.42(12) . .
N1 C9 C10 Fe 137.93(10) . .
C8 C9 C10 Fe 16.47(16) . .
Li1 C9 C10 Fe 101.31(10) . .
N1 C9 C10 Li1 36.62(10) . .
C8 C9 C10 Li1 -84.84(12) . .
C1 Fe C10 C11 -112.67(9) . .
C2 Fe C10 C11 -74.53(10) . .
C5 Fe C10 C11 -152.87(8) . .
C12 Fe C10 C11 37.92(9) . .
C3 Fe C10 C11 -60.17(19) . .
C13 Fe C10 C11 81.74(9) . .
C4 Fe C10 C11 -174.35(12) . .
C14 Fe C10 C11 120.63(11) . .
Li1 Fe C10 C11 153.48(10) 2_777 .
C1 Fe C10 C14 126.70(8) . .
C11 Fe C10 C14 -120.63(11) . .
C2 Fe C10 C14 164.84(8) . .
C5 Fe C10 C14 86.50(9) . .
C12 Fe C10 C14 -82.71(8) . .
C3 Fe C10 C14 179.20(15) . .
C13 Fe C10 C14 -38.89(8) . .
C4 Fe C10 C14 65.02(15) . .
Li1 Fe C10 C14 32.85(8) 2_777 .
C1 Fe C10 C9 7.76(12) . .
C11 Fe C10 C9 120.43(14) . .
C2 Fe C10 C9 45.90(13) . .
C5 Fe C10 C9 -32.44(12) . .
C12 Fe C10 C9 158.34(12) . .
C3 Fe C10 C9 60.3(2) . .
C13 Fe C10 C9 -157.84(12) . .
C4 Fe C10 C9 -53.92(18) . .
C14 Fe C10 C9 -118.94(14) . .
Li1 Fe C10 C9 -86.09(12) 2_777 .
C1 Fe C10 Li1 89.70(8) . .
C11 Fe C10 Li1 -157.62(12) . .
C2 Fe C10 Li1 127.85(8) . .
C5 Fe C10 Li1 49.51(9) . .
C12 Fe C10 Li1 -119.71(9) . .
C3 Fe C10 Li1 142.20(16) . .
C13 Fe C10 Li1 -75.89(8) . .
C4 Fe C10 Li1 28.03(16) . .
C14 Fe C10 Li1 -37.00(8) . .
Li1 Fe C10 Li1 -4.14(11) 2_777 .
C14 C10 C11 C12 1.97(15) . .
C9 C10 C11 C12 -177.55(12) . .
Fe C10 C11 C12 -59.58(9) . .
Li1 C10 C11 C12 29.5(3) . .
C14 C10 C11 Fe 61.55(9) . .
C9 C10 C11 Fe -117.98(13) . .
Li1 C10 C11 Fe 89.1(3) . .
C1 Fe C11 C12 -162.79(8) . .
C10 Fe C11 C12 118.88(12) . .
C2 Fe C11 C12 -120.41(9) . .
C5 Fe C11 C12 170.06(10) . .
C3 Fe C11 C12 -83.26(10) . .
C13 Fe C11 C12 38.27(8) . .
C4 Fe C11 C12 -71.7(3) . .
C14 Fe C11 C12 81.79(9) . .
Li1 Fe C11 C12 89.37(10) 2_777 .
C1 Fe C11 C10 78.33(9) . .
C2 Fe C11 C10 120.71(8) . .
C5 Fe C11 C10 51.18(14) . .
C12 Fe C11 C10 -118.88(12) . .
C3 Fe C11 C10 157.86(8) . .
C13 Fe C11 C10 -80.61(8) . .
C4 Fe C11 C10 169.4(2) . .
C14 Fe C11 C10 -37.09(8) . .
Li1 Fe C11 C10 -29.51(11) 2_777 .
C10 C11 C12 C13 -1.61(15) . .
Fe C11 C12 C13 -60.26(10) . .
C10 C11 C12 Fe 58.64(9) . .
C1 Fe C12 C13 150.48(11) . .
C10 Fe C12 C13 79.63(9) . .
C11 Fe C12 C13 118.05(12) . .
C2 Fe C12 C13 -167.47(8) . .
C5 Fe C12 C13 -31.8(3) . .
C3 Fe C12 C13 -122.53(9) . .
C4 Fe C12 C13 -80.67(11) . .
C14 Fe C12 C13 35.49(8) . .
Li1 Fe C12 C13 9.23(10) 2_777 .
C1 Fe C12 C11 32.43(15) . .
C10 Fe C12 C11 -38.42(8) . .
C2 Fe C12 C11 74.48(10) . .
C5 Fe C12 C11 -149.8(3) . .
C3 Fe C12 C11 119.42(9) . .
C13 Fe C12 C11 -118.05(12) . .
C4 Fe C12 C11 161.28(9) . .
C14 Fe C12 C11 -82.56(9) . .
Li1 Fe C12 C11 -108.81(9) 2_777 .
C11 C12 C13 C14 0.73(16) . .
Fe C12 C13 C14 -58.69(10) . .
C11 C12 C13 Fe 59.41(9) . .
C1 Fe C13 C12 -130.88(17) . .
C10 Fe C13 C12 -83.61(9) . .
C11 Fe C13 C12 -38.59(8) . .
C2 Fe C13 C12 29.77(19) . .
C5 Fe C13 C12 172.75(8) . .
C3 Fe C13 C12 80.43(11) . .
C4 Fe C13 C12 126.39(9) . .
C14 Fe C13 C12 -123.11(12) . .
Li1 Fe C13 C12 -170.70(10) 2_777 .
C1 Fe C13 C14 -7.8(2) . .
C10 Fe C13 C14 39.50(8) . .
C11 Fe C13 C14 84.51(9) . .
C2 Fe C13 C14 152.88(14) . .
C5 Fe C13 C14 -64.14(11) . .
C12 Fe C13 C14 123.11(12) . .
C3 Fe C13 C14 -156.46(9) . .
C4 Fe C13 C14 -110.50(9) . .
Li1 Fe C13 C14 -47.59(9) 2_777 .
C12 C13 C14 C10 0.45(15) . .
Fe C13 C14 C10 -56.93(8) . .
C12 C13 C14 Li1 135.19(12) . 2_777
Fe C13 C14 Li1 77.82(9) . 2_777
C12 C13 C14 Fe 57.37(10) . .
C12 C13 C14 Li1 -151.0(3) . .
Fe C13 C14 Li1 151.6(3) . .
C11 C10 C14 C13 -1.48(14) . .
C9 C10 C14 C13 178.07(12) . .
Fe C10 C14 C13 58.30(8) . .
Li1 C10 C14 C13 -169.04(14) . .
C11 C10 C14 Li1 -123.78(14) . 2_777
C9 C10 C14 Li1 55.76(18) . 2_777
Fe C10 C14 Li1 -64.00(12) . 2_777
Li1 C10 C14 Li1 68.66(15) . 2_777
C11 C10 C14 Fe -59.78(9) . .
C9 C10 C14 Fe 119.76(12) . .
Li1 C10 C14 Fe 132.66(9) . .
C11 C10 C14 Li1 167.57(11) . .
C9 C10 C14 Li1 -12.89(15) . .
Fe C10 C14 Li1 -132.66(9) . .
C1 Fe C14 C13 177.00(8) . .
C10 Fe C14 C13 -116.71(11) . .
C11 Fe C14 C13 -79.33(9) . .
C2 Fe C14 C13 -153.06(14) . .
C5 Fe C14 C13 134.34(9) . .
C12 Fe C14 C13 -35.55(9) . .
C3 Fe C14 C13 64.09(19) . .
C4 Fe C14 C13 93.14(10) . .
Li1 Fe C14 C13 109.89(11) 2_777 .
C1 Fe C14 C10 -66.28(9) . .
C11 Fe C14 C10 37.38(8) . .
C2 Fe C14 C10 -36.34(18) . .
C5 Fe C14 C10 -108.95(8) . .
C12 Fe C14 C10 81.17(9) . .
C3 Fe C14 C10 -179.20(15) . .
C13 Fe C14 C10 116.71(11) . .
C4 Fe C14 C10 -150.15(8) . .
Li1 Fe C14 C10 -133.40(11) 2_777 .
C1 Fe C14 Li1 67.12(10) . 2_777
C10 Fe C14 Li1 133.40(11) . 2_777
C11 Fe C14 Li1 170.78(9) . 2_777
C2 Fe C14 Li1 97.06(16) . 2_777
C5 Fe C14 Li1 24.45(9) . 2_777
C12 Fe C14 Li1 -145.43(9) . 2_777
C3 Fe C14 Li1 -45.80(19) . 2_777
C13 Fe C14 Li1 -109.89(11) . 2_777
C4 Fe C14 Li1 -16.75(10) . 2_777
C1 Fe C14 Li1 11.56(14) . .
C10 Fe C14 Li1 77.84(13) . .
C11 Fe C14 Li1 115.22(13) . .
C2 Fe C14 Li1 41.5(2) . .
C5 Fe C14 Li1 -31.11(13) . .
C12 Fe C14 Li1 159.01(14) . .
C3 Fe C14 Li1 -101.36(19) . .
C13 Fe C14 Li1 -165.45(16) . .
C4 Fe C14 Li1 -72.31(14) . .
Li1 Fe C14 Li1 -55.56(15) 2_777 .
C10 C9 N1 C15 63.39(14) . .
C8 C9 N1 C15 -172.43(12) . .
Li1 C9 N1 C15 113.32(14) . .
C10 C9 N1 C16 -176.58(13) . .
C8 C9 N1 C16 -52.41(16) . .
Li1 C9 N1 C16 -126.65(16) . .
C10 C9 N1 Li1 -49.93(13) . .
C8 C9 N1 Li1 74.25(13) . .
C15 N1 Li1 C14 162.75(17) . 2_777
C16 N1 Li1 C14 38.3(2) . 2_777
C9 N1 Li1 C14 -83.94(19) . 2_777
C15 N1 Li1 C14 -75.72(12) . .
C16 N1 Li1 C14 159.88(13) . .
C9 N1 Li1 C14 37.59(11) . .
C15 N1 Li1 Li1 -116.9(2) . 2_777
C16 N1 Li1 Li1 118.7(2) . 2_777
C9 N1 Li1 Li1 -3.6(2) . 2_777
C15 N1 Li1 C5 46.49(15) . 2_777
C16 N1 Li1 C5 -77.92(17) . 2_777
C9 N1 Li1 C5 159.79(11) . 2_777
C15 N1 Li1 C9 -113.31(13) . .
C16 N1 Li1 C9 122.29(16) . .
C15 N1 Li1 C10 -84.96(10) . .
C16 N1 Li1 C10 150.64(14) . .
C9 N1 Li1 C10 28.35(8) . .
C15 N1 Li1 Fe 95.75(16) . 2_777
C16 N1 Li1 Fe -28.7(2) . 2_777
C9 N1 Li1 Fe -150.94(13) . 2_777
C13 C14 Li1 N1 136.9(3) . .
C10 C14 Li1 N1 -15.12(11) . .
Li1 C14 Li1 N1 -141.36(17) 2_777 .
Fe C14 Li1 N1 -79.30(13) . .
C13 C14 Li1 C14 -81.7(3) . 2_777
C10 C14 Li1 C14 126.24(13) . 2_777
Li1 C14 Li1 C14 0.0 2_777 2_777
Fe C14 Li1 C14 62.06(15) . 2_777
C13 C14 Li1 Li1 -81.7(3) . 2_777
C10 C14 Li1 Li1 126.24(13) . 2_777
Fe C14 Li1 Li1 62.06(16) . 2_777
C13 C14 Li1 C5 18.2(4) . 2_777
C10 C14 Li1 C5 -133.85(12) . 2_777
Li1 C14 Li1 C5 99.91(16) 2_777 2_777
Fe C14 Li1 C5 161.97(8) . 2_777
C13 C14 Li1 C9 158.7(3) . .
C10 C14 Li1 C9 6.66(8) . .
Li1 C14 Li1 C9 -119.58(12) 2_777 .
Fe C14 Li1 C9 -57.52(11) . .
C13 C14 Li1 C10 152.0(4) . .
Li1 C14 Li1 C10 -126.24(13) 2_777 .
Fe C14 Li1 C10 -64.18(10) . .
C13 C14 Li1 Fe -33.1(4) . 2_777
C10 C14 Li1 Fe 174.92(16) . 2_777
Li1 C14 Li1 Fe 48.68(13) 2_777 2_777
Fe C14 Li1 Fe 110.74(16) . 2_777
C10 C9 Li1 N1 130.55(13) . .
C8 C9 Li1 N1 -114.95(13) . .
N1 C9 Li1 C14 124.12(17) . 2_777
C10 C9 Li1 C14 -105.33(14) . 2_777
C8 C9 Li1 C14 9.18(15) . 2_777
N1 C9 Li1 C14 -137.11(13) . .
C10 C9 Li1 C14 -6.56(8) . .
C8 C9 Li1 C14 107.94(10) . .
N1 C9 Li1 Li1 177.17(19) . 2_777
C10 C9 Li1 Li1 -52.28(14) . 2_777
C8 C9 Li1 Li1 62.22(15) . 2_777
N1 C9 Li1 C5 -33.10(18) . 2_777
C10 C9 Li1 C5 97.4(2) . 2_777
C8 C9 Li1 C5 -148.05(19) . 2_777
N1 C9 Li1 C10 -130.55(13) . .
C8 C9 Li1 C10 114.50(11) . .
N1 C9 Li1 Fe 61.1(2) . 2_777
C10 C9 Li1 Fe -168.4(2) . 2_777
C8 C9 Li1 Fe -53.9(3) . 2_777
C11 C10 Li1 N1 128.4(3) . .
C14 C10 Li1 N1 162.22(13) . .
C9 C10 Li1 N1 -29.00(8) . .
Fe C10 Li1 N1 -150.00(8) . .
C11 C10 Li1 C14 -103.7(3) . 2_777
C14 C10 Li1 C14 -69.88(16) . 2_777
C9 C10 Li1 C14 98.89(15) . 2_777
Fe C10 Li1 C14 -22.11(16) . 2_777
C11 C10 Li1 C14 -33.9(3) . .
C9 C10 Li1 C14 168.77(13) . .
Fe C10 Li1 C14 47.77(9) . .
C11 C10 Li1 Li1 -76.6(3) . 2_777
C14 C10 Li1 Li1 -42.76(11) . 2_777
C9 C10 Li1 Li1 126.01(14) . 2_777
Fe C10 Li1 Li1 5.01(14) . 2_777
C11 C10 Li1 C5 33.9(4) . 2_777
C14 C10 Li1 C5 67.74(16) . 2_777
C9 C10 Li1 C5 -123.48(16) . 2_777
Fe C10 Li1 C5 115.52(14) . 2_777
C11 C10 Li1 C9 157.4(3) . .
C14 C10 Li1 C9 -168.77(13) . .
Fe C10 Li1 C9 -121.00(10) . .
C11 C10 Li1 Fe -55.0(8) . 2_777
C14 C10 Li1 Fe -21.2(6) . 2_777
C9 C10 Li1 Fe 147.6(7) . 2_777
Fe C10 Li1 Fe 26.6(7) . 2_777
